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#include "fSimulation.h" |
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#include "fortranWrapDefines.hpp" |
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#include "GenericData.hpp" |
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#include "Minimizer.hpp" |
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class SimInfo{ |
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public: |
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int usePBC; // whether we use periodic boundry conditions. |
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int useLJ; |
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int useSticky; |
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int useDipole; |
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int useCharges; |
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int useDipoles; |
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int useReactionField; |
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int useGB; |
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int useEAM; |
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bool useInitXSstate; |
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double orthoTolerance; |
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double dt, run_time; // the time step and total time |
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double sampleTime, statusTime; // the position and energy dump frequencies |
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char mixingRule[100]; // the mixing rules for Lennard jones/van der walls |
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BaseIntegrator *the_integrator; // the integrator of the simulation |
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Minimizer* the_minimizer; // the energy minimizer |
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bool has_minimizer; |
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char finalName[300]; // the name of the eor file to be written |
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char sampleName[300]; // the name of the dump file to be written |
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char statusName[300]; // the name of the stat file to be written |
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void getBoxM( double theBox[3][3] ); |
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void scaleBox( double scale ); |
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void setRcut( double theRcut ); |
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void setDefaultRcut( double theRcut ); |
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void setEcr( double theEcr ); |
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void setDefaultEcr( double theEcr ); |
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void setEcr( double theEcr, double theEst ); |
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void setDefaultEcr( double theEcr, double theEst ); |
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void checkCutOffs( void ); |
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double getRcut( void ) { return rCut; } |
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double getRlist( void ) { return rList; } |
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SimState* myConfiguration; |
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double origRcut, origEcr; |
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int boxIsInit, haveOrigRcut, haveOrigEcr; |
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int boxIsInit, haveRcut, haveEcr; |
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double oldEcr; |
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double oldRcut; |
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double rList, rCut; // variables for the neighborlist |
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double ecr; // the electrostatic cutoff radius |
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double est; // the electrostatic skin thickness |
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double distXY; |
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double distYZ; |
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double distZX; |
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void calcHmatInv( void ); |
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void calcBoxL(); |
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double calcMaxCutOff(); |
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void checkCutOffs( void ); |
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// private function to initialize the fortran side of the simulation |
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setFortranSim_TD setFsimulation; |
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